logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05492625

 MMsINC code: MMs02466094
Type: Neutral
Formula: C20H26O7
SMILES:   O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\C)C\C(=C/CCC1(OC12)CO)\C
InChI:   InChI=1/C20H26O7/c1-11-5-4-7-20(10-22)17(27-20)16-15(13(3)19(24)26-16)14(9-11)25-18(23)12(2)6-8-21/h5-6,14-17,21-22H,3-4,7-10H2,1-2H3/b11-5+,12-6+/t14-,15-,16+,17+,20-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=115.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.421 g/mol  logS: -2.17786  SlogP: 1.1947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.168557  Sterimol/B1: 2.41807  Sterimol/B2: 3.30021  Sterimol/B3: 5.35721
  Sterimol/B4: 8.7484  Sterimol/L: 16.3122 
 
 Surface and Volume Properties
  Accessible surface: 587.32  Positive charged surface: 349.273  Negative charged surface: 238.046  Volume: 352.75
  Hydrophobic surface: 307.554  Hydrophilic surface: 279.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.